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2023

A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand

Authors: Juliane Heitkämper, Sergio Posada‐Pérez, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater

Chemistry – A European Journal, 2023, 29, 28

DOI: 10.1002/chem.202300193

Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Indolizine Synthesis through Annulation of Pyridinium 1,4‐Thiolates and Copper Carbenes: A Predictive Catalysis Approach

Authors: Roger Monreal‐Corona, Àlex Díaz‐Jiménez, Anna Roglans, Albert Poater, Anna Pla‐Quintana

Advanced Synthesis & Catalysis, 2023, 365, 5, 760-766

DOI: 10.1002/adsc.202201277

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes

Authors: Jordi Vila, Miquel Solà, Thierry Achard, Stéphane Bellemin-Laponnaz, Anna Pla-Quintana, Anna Roglans

ACS Catalysis, 2023, 13, 5, 3201-3210

DOI: 10.1021/acscatal.2c05790

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Novel NHC-Based Au(I) Complexes as Precursors of Highly Pure Au(0) Nuggets under Oxidative Conditions

Authors: Pau Font, Nikolaos V. Tzouras, Argyro T. Papastavrou, Georgios C. Vougioukalakis, Xavi Ribas

Molecules, 2023, 28, 5, 2302

DOI: 10.3390/molecules28052302

Keywords: Catalysis, High-valent metal complexes, Organometallics, Reaction mechanisms

Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

Authors: Jesús Antonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater

Inorganics, 2023, 11, 2, 88

DOI: 10.3390/inorganics11020088

Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H2O2 and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst

Authors: Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne

ChemCatChem, 2023, 15, 1

DOI: 10.1002/cctc.202201072

Keywords: Catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable catalysis

Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review

Authors: Sergio Posada-Pérez, Miquel Solà, Albert Poater

Catalysts, 2023, 13, 2, 305

DOI: 10.3390/catal13020305

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion

Authors: Àlex Díaz‐Jiménez, Roger Monreal‐Corona, Albert Poater, María Álvarez, Elena Borrego, Pedro J. Pérez, Ana Caballero, Anna Roglans, Anna Pla‐Quintana

Angewandte Chemie International Edition, 2023, 62, 5

DOI: 10.1002/anie.202215163

Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable catalysis

Protoglobin‐Catalyzed Formation of cis‐Trifluoromethyl‐Substituted Cyclopropanes by Carbene Transfer

Authors: Lucas Schaus, Anuvab Das, Anders M. Knight, Gonzalo Jimenez‐Osés, K. N. Houk, Marc Garcia‐Borràs, Frances H. Arnold, Xiongyi Huang

Angewandte Chemie International Edition, 2023, 62, 4

DOI: 10.1002/anie.202208936

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics

Authors: Brandon J. Bloomer, Sean N. Natoli, Marc Garcia-Borràs, Jose H. Pereira, Derek B. Hu, Paul D. Adams, K. N. Houk, Douglas S. Clark, John F. Hartwig

Nature Catalysis, 2023, 6, 1, 39-51

DOI: 10.1038/s41929-022-00899-9

Keywords: Catalysis, Enzyme design

An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation

Authors: Mainak Mitra, Alexander Brinkmeier, Yong Li, Margarida Borrell, Arnau Call, Julio Lloret Fillol, Michael G. Richmond, Miquel Costas, Ebbe Nordlander

Dalton Transactions, 2023, 52, 12, 3596-3609

DOI: 10.1039/d2dt00725h

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups

Authors: Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria

Organic Chemistry Frontiers, 2023, 10, 1, 42-53

DOI: 10.1039/d2qo01434c

Keywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable catalysis

H-Bonding leading to latent initiators for olefin metathesis polymerization

Authors: Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Albert Poater

Faraday Discussions, 2023, 244, 252-268

DOI: 10.1039/d2fd00163b

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction

Authors: Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet

Catalysis Science & Technology, 2023, 13, 5, 1425-1436

DOI: 10.1039/d2cy02094g

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Site-selective methylene C–H oxidation of an alkyl diamine enabled by supramolecular recognition using a bioinspired manganese catalyst

Authors: Arnau Vicens, Laia Vicens, Giorgio Olivo, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas

Faraday Discussions, 2023, 244, 51-61

DOI: 10.1039/d2fd00177b

Keywords: Catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry, Sustainable catalysis

2022

Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species

Authors: Jordi Soler, Sebastian Gergel, Cindy Klaus, Stephan C. Hammer, Marc Garcia-Borràs

Journal of the American Chemical Society, 2022, 144, 35, 15954-15968

DOI: 10.1021/jacs.2c02567

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Csp2–H Amination Reactions Mediated by Metastable Pseudo-OhMasked Aryl-CoIII-nitrene Species

Authors: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas

Inorganic Chemistry, 2022, 61, 35, 14075-14085

DOI: 10.1021/acs.inorgchem.2c02111

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

A 4H+/4e– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex

Authors: Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, David D. Hebert, Yi Lin Qiu, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Michael P. Hendrich, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2022, 144, 37, 16905-16915

DOI: 10.1021/jacs.2c05454

Keywords: Catalysis, Computational chemistry, Homogeneous catalysis, Oxidation, Reaction mechanisms

Blue-Light-Induced Iron-Catalyzed α-Alkylation of Ketones

Authors: Marie-Samira Abdallah, Nicolas Joly, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2022, 24, 30, 5584-5589

DOI: 10.1021/acs.orglett.2c02233

Keywords: Catalysis, Computational chemistry, Light-driven synthesis, Organometallics, Sustainable catalysis

Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity

Authors: Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu

Journal of the American Chemical Society, 2022, 144, 29, 13344-13355

DOI: 10.1021/jacs.2c04937

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

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